Ground- and excited-state properties of inorganic solids from full-potential density-functional calculations

2003 ◽  
Vol 176 (2) ◽  
pp. 338-374 ◽  
Author(s):  
P. Ravindran ◽  
R. Vidya ◽  
P. Vajeeston ◽  
A. Kjekshus ◽  
H. Fjellvåg
Keyword(s):  
Excited State ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Full Potential ◽  
Potential Density ◽  
Inorganic Solids

scholarly journals Comparison of the full-potential and frozen-core approximation approaches to density-functional calculations of surfaces

2006 ◽  
Vol 73 (3) ◽  
Author(s):  
Adam Kiejna ◽  
Georg Kresse ◽  
Jutta Rogal ◽  
Abir De Sarkar ◽  
Karsten Reuter ◽  
...  
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Full Potential ◽  
Core Approximation

ELECTRON-PHONON INTERACTION IN TERNARY SILICIDES MGaSi (M=Ca, SrandBa)

2005 ◽  
Vol 19 (01n03) ◽  
pp. 163-165
Author(s):  
G. Q. HUANG ◽  
L. F. CHEN
Keyword(s):  
Density Functional ◽  
Striking Feature ◽  
Full Potential ◽  
Superconducting Transition ◽  
Phonon Coupling ◽  
Potential Density ◽  
Phonon Interaction ◽  
Electron Phonon Interaction ◽  
Phonon Spectra ◽  
Electron Phonon Coupling

The electron-phonon (EP) interaction in ternary silicides M GaSi with M= Ca , Sr and Ba are calculated using the full potential, density-functional-based method. A striking feature of the phonon spectra is the existence of very soft " B 1g" mode, which is strong anharmonic and plays an important role in superconductivity of the M GaSi compounds. The superconducting transition temperatures Tc in these compounds have been evaluated. It is found that the variation trend in Tc can be explained from the strength of the electron-phonon coupling.

Density-functional calculations for excited-state energies

1988 ◽  
Vol 37 (12) ◽  
pp. 4570-4576 ◽  
Author(s):  
H. Englisch ◽  
H. Fieseler ◽  
A. Haufe
Keyword(s):  
Excited State ◽  
Density Functional Calculations ◽  
Density Functional

Post-perovskite CaIrO3: a conventional Slater type antiferromagnetic insulator

2016 ◽  
Vol 18 (37) ◽  
pp. 26300-26305 ◽  
Author(s):  
Vijeta Singh ◽  
J. J. Pulikkotil
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Coulomb Repulsion ◽  
Orbit Coupling ◽  
Full Potential ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Slater Type ◽  
Potential Density ◽  
Functional Theory

To resolve the controversy of whether or not the origin of an electronic gap in antiferromagnetic post-perovskite (pPv) CaIrO3 is due to Coulomb repulsion or spin–orbit coupling, and/or both, we have performed comprehensive full potential density functional theory based calculations.

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